2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione

C31H22N2O3 — CID 14546183

IUPAC2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C31H22N2O3/c34-29-23-18-10-11-19-24(23)30(35)27(29)25(20-12-4-1-5-13-20)26-28(21-14-6-2-7-15-21)32-33(31(26)36)22-16-8-3-9-17-22/h1-19,25-27H
InChIKeyVIWSLESZBBBPSW-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.53
Rot. Bonds5

About 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione

2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione (PubChem CID 14546183) has the molecular formula C31H22N2O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
PubChem CID14546183
Molecular FormulaC31H22N2O3
Molecular Weight470.53 g/mol
Exact Mass470.16
IUPAC Name2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C31H22N2O3/c34-29-23-18-10-11-19-24(23)30(35)27(29)25(20-12-4-1-5-13-20)26-28(21-14-6-2-7-15-21)32-33(31(26)36)22-16-8-3-9-17-22/h1-19,25-27H
InChIKeyVIWSLESZBBBPSW-UHFFFAOYSA-N
XLogP5.53
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 98155297
(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 174965586
2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 3443975
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 139839339
(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244348
3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 12658911
(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101497153
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 15490438
2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid
CID 21422813

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione?
The IUPAC name of 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione (CID 14546183) is 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione.
What is the SMILES notation for 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione?
The canonical SMILES for 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione is O=C1c2ccccc2C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione?
The InChIKey is VIWSLESZBBBPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3/c34-29-23-18-10-11-19-24(23)30(35)27(29)25(20-12-4-1-5-13-20)26-28(21-14-6-2-7-15-21)32-33(31(26)36)22-16-8-3-9-17-22/h1-19,25-27H.
What are the key properties of 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione?
2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione has a molecular weight of 470.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione is sourced from PubChem (CID 14546183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).